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Chemical ID: 4756091
Chemical ID:
4756091
Name [?]:
N-(2-cyano-3-fluoro-phenyl)benzamide
SMILES [?]:
c1ccc(cc1)C(=O)Nc2cccc(c2C#N)F
InChi [?]:
InChI=1/C14H9FN2O/c15-12-7-4-8-13(11(12)9-16)17-14(18)10-5-2-1-3-6-10/h1-8H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,3,5,13,11,16,4,15,14,10,7,18,17,9,8/E:(2,3)(5,6)/rA:18nCCCCCCCONCCCCCCCNF/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;t16;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9FN2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.86257 |
Area: | 418.841 |
Solvation: | -2.60845 |
Coulombic: | -29.9755 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 240.233 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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